Chemical ID: 6877197

CC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
Chemical ID:
6877197
Name [?]:
4-acetonyl-7-(3,4-dimethoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C17H16N2O4S/c1-10(20)7-19-9-18-16-15(17(19)21)12(8-24-16)11-4-5-13(22-2)14(6-11)23-3/h4-6,8-9H,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,16,17,20,4,13,6,2,15,12,18,19,9,8,10,7,5,3,11,23,21,14/rA:24nCCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s12;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N2O4S
All Atoms:40
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:6.11357
Area:523.744
Solvation:-6.98002
Coulombic:-41.4488
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:344.386
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.26
LogP (Chemaxon):2.23

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